(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde

C15H24O2 — CID 11390729

IUPAC(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(C=O)=C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14+,15-/m1/s1
InChIKeyDMCMOBXHHMUOPV-UQOMUDLDSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds2

About (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde

(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde (PubChem CID 11390729) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
PubChem CID11390729
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(C=O)=C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14+,15-/m1/s1
InChIKeyDMCMOBXHHMUOPV-UQOMUDLDSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The IUPAC name of (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde (CID 11390729) is (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde.
What is the SMILES notation for (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The canonical SMILES for (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde is CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(C=O)=C[C@@H]12.
What is the InChIKey of (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The InChIKey is DMCMOBXHHMUOPV-UQOMUDLDSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 11390729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).